1-N-[3-(11-methyldodecylsulfanyl)propyl]propane-1,2-diamine

C19H42N2S — CID 21488148

IUPAC1-N-[3-(11-methyldodecylsulfanyl)propyl]propane-1,2-diamine
SMILESCC(C)CCCCCCCCCCSCCCNCC(C)N
InChIInChI=1S/C19H42N2S/c1-18(2)13-10-8-6-4-5-7-9-11-15-22-16-12-14-21-17-19(3)20/h18-19,21H,4-17,20H2,1-3H3
InChIKeyHIUQSQYZZIDPRZ-UHFFFAOYSA-N
MW330.63 g/mol
LogP5.21
Rot. Bonds17

About 1-N-[3-(11-methyldodecylsulfanyl)propyl]propane-1,2-diamine

1-N-[3-(11-methyldodecylsulfanyl)propyl]propane-1,2-diamine (PubChem CID 21488148) has the molecular formula C19H42N2S and a molecular weight of 330.63 g/mol. Its IUPAC name is 1-N-[3-(11-methyldodecylsulfanyl)propyl]propane-1,2-diamine.

Molecular Properties

Compound Name1-N-[3-(11-methyldodecylsulfanyl)propyl]propane-1,2-diamine
PubChem CID21488148
Molecular FormulaC19H42N2S
Molecular Weight330.63 g/mol
Exact Mass330.31
IUPAC Name1-N-[3-(11-methyldodecylsulfanyl)propyl]propane-1,2-diamine
SMILESCC(C)CCCCCCCCCCSCCCNCC(C)N
InChIInChI=1S/C19H42N2S/c1-18(2)13-10-8-6-4-5-7-9-11-15-22-16-12-14-21-17-19(3)20/h18-19,21H,4-17,20H2,1-3H3
InChIKeyHIUQSQYZZIDPRZ-UHFFFAOYSA-N
XLogP5.21
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.63
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-N-[3-(11-methyldodecylsulfanyl)propyl]propane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3-dimethyl-1-N-(7-methyloctyl)butane-1,2-diamine
CID 107815634
1-N-(7-methyloctyl)pentane-1,2-diamine
CID 107815807
11-methyl-N-(6-methylheptyl)dodecan-1-amine
CID 175343740
10-methyl-N-(10-methylundecyl)undecan-1-amine
CID 22625170
2-(6-methylheptylamino)ethane-1,1-diol
CID 175199502
4-methyl-N-(2-methylpropyl)pentan-1-amine
CID 54104955
(2S)-3-(7-methyloctylamino)propane-1,2-diol
CID 107815051
1-(4-methylpentylsulfanyl)propan-2-amine
CID 83158887
5-(3-methylbutylsulfanyl)pentan-2-amine
CID 107764237
(2S)-1-N-[(3R)-3-methylundecyl]propane-1,2-diamine
CID 165044309
6-butylsulfanylhexan-2-amine
CID 64611512
2,34-dimethylpentatriacontan-18-amine
CID 141007495

Frequently Asked Questions

What is the IUPAC name of 1-N-[3-(11-methyldodecylsulfanyl)propyl]propane-1,2-diamine?
The IUPAC name of 1-N-[3-(11-methyldodecylsulfanyl)propyl]propane-1,2-diamine (CID 21488148) is 1-N-[3-(11-methyldodecylsulfanyl)propyl]propane-1,2-diamine.
What is the SMILES notation for 1-N-[3-(11-methyldodecylsulfanyl)propyl]propane-1,2-diamine?
The canonical SMILES for 1-N-[3-(11-methyldodecylsulfanyl)propyl]propane-1,2-diamine is CC(C)CCCCCCCCCCSCCCNCC(C)N.
What is the InChIKey of 1-N-[3-(11-methyldodecylsulfanyl)propyl]propane-1,2-diamine?
The InChIKey is HIUQSQYZZIDPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H42N2S/c1-18(2)13-10-8-6-4-5-7-9-11-15-22-16-12-14-21-17-19(3)20/h18-19,21H,4-17,20H2,1-3H3.
What are the key properties of 1-N-[3-(11-methyldodecylsulfanyl)propyl]propane-1,2-diamine?
1-N-[3-(11-methyldodecylsulfanyl)propyl]propane-1,2-diamine has a molecular weight of 330.63 g/mol, XLogP of 5.21, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[3-(11-methyldodecylsulfanyl)propyl]propane-1,2-diamine is sourced from PubChem (CID 21488148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).